N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 325509
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C22H23N3O3/c26-22(24-13-11-16-6-2-1-3-7-16)19-14-18(28-25-19)15-27-20-10-4-8-17-9-5-12-23-21(17)20/h4-6,8-10,12,14H,1-3,7,11,13,15H2,(H,24,26)
• InChIKey: CBAQUYQHBYMTKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.17668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5168023
• LogD (pH = 7.4): 3.5177162
• Log P: 3.5177343
• 摩尔折射率: 107.2507 cm^3
• 极化性: 41.639336 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -6.2
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7